2-(2,4-difluorophenyl)-5-[(4-fluoro-3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 408664
• 分子式: C20H18F3N3O
• 平均质量: 373.3716296
• 单一同位素质量: 373.14019687
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cc(c(cc1)F)OC)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C20H18F3N3O/c1-27-19-8-12(2-5-15(19)22)10-26-7-6-17-18(11-26)25-20(24-17)14-4-3-13(21)9-16(14)23/h2-5,8-9H,6-7,10-11H2,1H3,(H,24,25)
• InChIKey: QBVADCSNFXHIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-5-[(4-fluoro-3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(2,4-difluorophenyl)-5-[(4-fluoro-3-methoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2,4-difluorophenyl)-5-(4-fluoro-3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.794282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.970836
• LogD (pH = 7.4): 3.4481285
• Log P: 3.6285105
• 摩尔折射率: 107.1574 cm^3
• 极化性: 36.62735 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.44
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4